Hmdb loader
Show more...Show more...Show more...
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:45:55 UTC
Update Date2023-02-21 17:21:21 UTC
HMDB IDHMDB0031845
Secondary Accession Numbers
  • HMDB31845
Metabolite Identification
Common Name3-Propylidene-1(3H)-isobenzofuranone
Description3-Propylidene-1(3H)-isobenzofuranone belongs to the class of organic compounds known as isobenzofuranones. Isobenzofuranones are compounds containing a 2-benzofuran moiety that carries an oxo group at the 1 position. 3-Propylidene-1(3H)-isobenzofuranone is a celery, fenugreek, and maple tasting compound. Based on a literature review very few articles have been published on 3-Propylidene-1(3H)-isobenzofuranone.
Structure
Thumb
Synonyms
ValueSource
(3E)-3-Propylidene-2-benzofuran-1(3H)-oneHMDB
3-Propylidene-phthalideHMDB
3-PropylidenephthalideHMDB
FEMA 2952HMDB
IsopropylidenephthalideHMDB
Phthalide, 3-propylidene (6ci,8ci)HMDB
Propylidene phthalideHMDB
PropylidenephthalideHMDB
Chemical FormulaC11H10O2
Average Molecular Weight174.1959
Monoisotopic Molecular Weight174.068079564
IUPAC Name(3E)-3-propylidene-1,3-dihydro-2-benzofuran-1-one
Traditional Name(3E)-3-propylidene-2-benzofuran-1-one
CAS Registry Number17369-59-4
SMILES
CC\C=C1\OC(=O)C2=CC=CC=C12
InChI Identifier
InChI=1S/C11H10O2/c1-2-5-10-8-6-3-4-7-9(8)11(12)13-10/h3-7H,2H2,1H3/b10-5+
InChI KeyNGSZDVVHIGAMOJ-BJMVGYQFSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as isobenzofuranones. Isobenzofuranones are compounds containing a 2-benzofuran moiety that carries an oxo group at the 1 position.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassIsocoumarans
Sub ClassIsobenzofuranones
Direct ParentIsobenzofuranones
Alternative Parents
Substituents
  • Isobenzofuranone
  • Benzenoid
  • Enol ester
  • Lactone
  • Carboxylic acid ester
  • Oxacycle
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Disposition
ProcessNot Available
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB008528
KNApSAcK IDNot Available
Chemspider ID4865111
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6259976
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .